3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid

C11H16F3NO5 — CID 57056020

IUPAC3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid
SMILESCCOC(=O)CC(=O)NC(CC)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3NO5/c1-3-10(6-8(17)18,11(12,13)14)15-7(16)5-9(19)20-4-2/h3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPODPMEPMMMDUBF-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.24
Rot. Bonds7

About 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid

3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid (PubChem CID 57056020) has the molecular formula C11H16F3NO5 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid
PubChem CID57056020
Molecular FormulaC11H16F3NO5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Name3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid
SMILESCCOC(=O)CC(=O)NC(CC)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3NO5/c1-3-10(6-8(17)18,11(12,13)14)15-7(16)5-9(19)20-4-2/h3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPODPMEPMMMDUBF-UHFFFAOYSA-N
XLogP1.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid (CID 57056020) is 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid is CCOC(=O)CC(=O)NC(CC)(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid?
The InChIKey is PODPMEPMMMDUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5/c1-3-10(6-8(17)18,11(12,13)14)15-7(16)5-9(19)20-4-2/h3-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid?
3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid has a molecular weight of 299.25 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 57056020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).